3-Methylcatechol

Reported in EPA TSCA Inventory.

The IUPAC name of 2,3-Dihydroxytoluene is 3-methylbenzene-1,2-diol. With the CAS registry number 488-17-5, it is also named as 1,2-Benzenediol, 3-methyl-. The product's categories are Aromatic Hydrocarbons (substituted) & Derivatives; Phenyls & Phenyl-Het; Aromatics Compounds; Aromatics; Isotope Labeled Compounds; Phenyls & Phenyl-Het; Organic Building Blocks; Oxygen Compounds; Polyols. Besides, it is brown-grey crystalline powder, which should be stored in sealed, ventilated, dry place. In addition, its molecular formula is C₇H₈O₂ and molecular weight is 124.14.

The other characteristics of this product can be summarized as: (1)EINECS: 207-672-6; (2)ACD/LogP: 1.34; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.34; (5)ACD/LogD (pH 7.4): 1.34; (6)ACD/BCF (pH 5.5): 6.14; (7)ACD/BCF (pH 7.4): 6.11; (8)ACD/KOC (pH 5.5): 127.64; (9)ACD/KOC (pH 7.4): 127.02; (10)#H bond acceptors: 2; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 34.84 cm³; (15)Molar Volume: 102.5 cm³; (16)Surface Tension: 51.6 dyne/cm; (17)Density: 1.21 g/cm³; (18)Flash Point: 116.7 °C; (19)Melting Point: 64-68 °C; (20)Enthalpy of Vaporization: 49.72 kJ/mol; (21)Boiling Point: 240.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0239 mmHg at 25 °C.

Preparation of 2,3-Dihydroxytoluene: this chemical can be prepared by 2-Methoxy-6-methyl-phenol.



This reaction needs 40percent Hydrobromic acid and Acetic acid. The reaction time is 4 hours. The yield is 83 %.

Uses of 2,3-Dihydroxytoluene: this chemical is a novel enzyme inhibitor. Additionally, it can react with Acetic acid anhydride to get 2,3-Diacetoxy-toluene.



This reaction needs cc. H₂SO₄ for 15 min. The yield is 100 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable gloves and eye / face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: Oc1c(cccc1O)C
(2)InChI: InChI=1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
(3)InChIKey: PGSWEKYNAOWQDF-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
(5)Std. InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07878,